2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

C24H29ClN6O3S — CID 121046750

IUPAC2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)Cn3nnc4ccccc43)nc12.Cl
InChIInChI=1S/C24H28N6O3S.ClH/c1-17-8-9-20(32-2)22-23(17)34-24(25-22)29(11-5-10-28-12-14-33-15-13-28)21(31)16-30-19-7-4-3-6-18(19)26-27-30;/h3-4,6-9H,5,10-16H2,1-2H3;1H
InChIKeyJSUZVYCQPDHMII-UHFFFAOYSA-N
MW517.06 g/mol
LogP3.54
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 121046750) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID121046750
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)Cn3nnc4ccccc43)nc12.Cl
InChIInChI=1S/C24H28N6O3S.ClH/c1-17-8-9-20(32-2)22-23(17)34-24(25-22)29(11-5-10-28-12-14-33-15-13-28)21(31)16-30-19-7-4-3-6-18(19)26-27-30;/h3-4,6-9H,5,10-16H2,1-2H3;1H
InChIKeyJSUZVYCQPDHMII-UHFFFAOYSA-N
XLogP3.54
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122
2-(benzotriazol-1-yl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43998245
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44937408
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44933925
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44827529
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046784
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581885
3-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072973
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999599

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 121046750) is 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)Cn3nnc4ccccc43)nc12.Cl.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is JSUZVYCQPDHMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S.ClH/c1-17-8-9-20(32-2)22-23(17)34-24(25-22)29(11-5-10-28-12-14-33-15-13-28)21(31)16-30-19-7-4-3-6-18(19)26-27-30;/h3-4,6-9H,5,10-16H2,1-2H3;1H.
What are the key properties of 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 517.06 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 121046750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).